The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

jmlv@imr.ac.cn wrote:
> When I tried to calculate the basic parameters of pure Manganese (Mn), I got 
> a problem. Mn does not have such a simple crystal structure as bcc, fcc, hcp 
> structure, but its unit cell has a cubic structure with a lot of atoms in it.
> Could anybody please tell me the crystal parameters of Mn unit cell? For 
> examples: lattice parameters, coordinates of each atom.
> Thanks very much in advance.

Attached to this email is a CIF file containing the most recent crystal 
structures of Gamma, Beta and Alpha manganese from the Karlsruhe 
Inorganic Crystal Structure Database. They were taken in 1993, 1978 and 
1970.

Hope this is what you want.

--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--

Attachment: Mn.cif
Description: CIF chemical test